4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1R,3S)-3-(thiomorpholine-4-carbonyl)cyclopentyl]butanamide

• ChemBase编号: 835596
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: n1n(c(cc1C)C)CCCC(=O)N[C@H]1C[C@@H](C(=O)N2CCSCC2)CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](C1)C(=O)N1CCSCC1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C19H30N4O2S/c1-14-12-15(2)23(21-14)7-3-4-18(24)20-17-6-5-16(13-17)19(25)22-8-10-26-11-9-22/h12,16-17H,3-11,13H2,1-2H3,(H,20,24)/t16-,17+/m0/s1
• InChIKey: RJPWXBJWLARVBB-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1R,3S)-3-(thiomorpholine-4-carbonyl)cyclopentyl]butanamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[(1R,3S)-3-(thiomorpholine-4-carbonyl)cyclopentyl]butanamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1R*,3S*)-3-(4-thiomorpholinylcarbonyl)cyclopentyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.628571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7283806
• LogD (pH = 7.4): 0.73140407
• Log P: 0.73144275
• 摩尔折射率: 116.5893 cm^3
• 极化性: 40.479736 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.71
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6